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Pre-trained and fine-tuned ANI models for: Transfer learning for chemically a... Dataset
Pre-trained and fine-tuned ANI models using the Gaussian Moments Neural Network (GM-NN) approach. Code for GM-NN implemented within the Tensorflow framework, including the... -
Molecular simulation scripts for slit nanopores Dataset
GROMACS molecular simulation input files for slit nanopores made of NaCl and Na2SO4 solid walls, and filled with respectively NaCl and Na2SO4 solutions. Initial configuration... -
Molecular simulation scripts for bulk solutions Dataset
GROMACS molecular simulation input files for bulk solutions of NaCl and Na2SO4. Initial configuration with different salt concentration can be generated using the Python script... -
Data for: FAIR and scalable management of small-angle X-ray scattering data Dataset
This dataset contains small-angle X-ray scattering (SAXS) measurements on various octyltrimethylammonium bromide (OTAB)/water and octyltrimethylammonium chloride (OTAC)/water... -
Movies of thin film water on rough NaCl surface Dataset
Videos showing water molecules at a rough sodium chloride solid surface for different roughness and different water chemical potential. The force field for the water is... -
Movies of thin film water on NaCl(100) surface Dataset
Videos showing water molecules at a sodium chloride (NaCl) solid surface for different water content. The force field for the water is TIP4P/epsilon... -
Molecular simulation scripts for thin film water on NaCl surface Dataset
LAMMPS and GROMACS molecular simulation input files. The system consists of thin film water confined in a 7 nm NaCl slit pore, and can be generated using the Python scripts in... -
Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for... Dataset
Code and documentation for the improved Gaussian Moments Neural Network (GM-NN). An updated version can be found on GitLab -
Humidity and thermal triggered Shape Memory Effect - Rheology-based numerical... Dataset
This data contains diffusion measurements of Shape Memory Polymers (SMP) immersed in demineralized water. The SMP is a polyurethane-based Polymer, which is produced from SMP... -
Humidity and thermal triggered Shape Memory Effect - Rheology-based numerical... Dataset
This data contains iso-thermal and iso-humid shear frequency-sweep measurements of Shape Memory Polymers (SMP). The SMP is a polyurethane-based Polymer, which is produced from... -
Humidity and thermal triggered Shape Memory Effect - Rheology-based numerical... Dataset
This data contains a Thermal Humid Mechanical Cycle (THMC) of Shape Memory Polymers (SMP). The SMP is a polyurethane-based Polymer, which is produced from SMP Technologies Inc....
